Relatively few undergraduate physical chemistry courses integrate molecular modeling into their quantum mechanics curriculum due to concerns about limited access to computational facilities, the cost of software, and concerns about increasing the course material. However, ab initio quantum chemical modeling exercises can be integrated into the quantum mechanics part of an undergraduate physical chemistry course at a nontrivial level with minor modifications to the course curriculum. We have used software that is inexpensively available to individual students so that students can carry out calculations whenever they wish, eliminating the need for an institutional computational facility. The modified curriculum was tested over a two-year period, and student reception of the new curriculum was assessed by means of end-of course surveys. Students found the added computational material to be useful and not overly difficult. The types of problems that students were assigned and the survey results will be discussed in detail.

Integrating computational chemistry into the physical chemistry curriculum

245th National Meeting (2013)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.